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output_1.mol
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output_1.mol
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1a0q_ligand
RDKit 3D
45 45 0 0 0 0 0 0 0 0999 V2000
-38.1516 76.1444 56.1589 C 0 0 2 0 0 0 0 0 0 0 0 0
-38.9243 75.4797 57.2986 C 0 0 2 0 0 0 0 0 0 0 0 0
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-37.1958 79.6456 52.9104 C 0 0 0 0 0 0 0 0 0 0 0 0
-37.2330 80.8867 52.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
-38.3466 81.7080 52.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
-39.4262 81.2966 53.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-39.3931 80.0536 53.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-38.2770 79.2245 53.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-36.2952 76.1788 57.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
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-39.0373 75.7547 56.9244 C 0 0 0 0 0 0 0 0 0 0 0 0
-40.2876 77.6551 55.8354 O 0 0 0 0 0 0 0 0 0 0 0 0
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-36.7290 76.2131 56.5028 N 0 0 0 0 0 0 0 0 0 0 0 0
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-38.2473 75.5594 55.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
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-37.2261 73.9942 59.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
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-39.4783 75.8112 59.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-36.3230 79.0025 52.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-36.3894 81.2148 51.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-38.3716 82.6795 51.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-40.2965 81.9432 53.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-40.2419 79.7271 54.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-39.4016 75.7517 59.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-38.6868 74.1995 58.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-37.4497 76.5547 59.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-36.8503 74.8132 59.2840 H 0 0 0 0 0 0 0 0 0 0 0 0
-38.8004 79.2663 57.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-38.7214 77.5199 57.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-36.0436 76.2894 55.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0
1 22 1 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
22 12 1 0
12 19 2 0
12 14 1 0
14 13 1 0
13 15 1 0
15 20 2 0
15 21 1 0
23 16 2 0
23 17 1 1
23 18 1 0
18 11 1 0
11 10 1 0
11 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
1 24 1 6
2 25 1 6
2 26 1 0
3 27 1 6
3 28 1 0
4 29 1 1
4 30 1 0
5 31 1 1
5 32 1 0
5 33 1 0
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10 38 1 0
13 39 1 1
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14 41 1 1
14 42 1 0
17 43 1 0
21 44 1 0
22 45 1 0
M END